2-[6-(1,3-thiazol-3-ium-3-yl)hexanoyloxymethyl]prop-2-enyl hexadecanoate bromide

C29H50BrNO4S — CID 67936937

IUPAC2-[6-(1,3-thiazol-3-ium-3-yl)hexanoyloxymethyl]prop-2-enyl hexadecanoate bromide
SMILESC=C(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCC[n+]1ccsc1.[Br-]
InChIInChI=1S/C29H50NO4S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-28(31)33-24-27(2)25-34-29(32)20-17-15-18-21-30-22-23-35-26-30;/h22-23,26H,2-21,24-25H2,1H3;1H/q+1;/p-1
InChIKeyADTDFCOKBUCSQW-UHFFFAOYSA-M
MW588.69 g/mol
LogP4.72
Rot. Bonds24

About 2-[6-(1,3-thiazol-3-ium-3-yl)hexanoyloxymethyl]prop-2-enyl hexadecanoate bromide

2-[6-(1,3-thiazol-3-ium-3-yl)hexanoyloxymethyl]prop-2-enyl hexadecanoate bromide (PubChem CID 67936937) has the molecular formula C29H50BrNO4S and a molecular weight of 588.69 g/mol. Its IUPAC name is 2-[6-(1,3-thiazol-3-ium-3-yl)hexanoyloxymethyl]prop-2-enyl hexadecanoate bromide.

Molecular Properties

Compound Name2-[6-(1,3-thiazol-3-ium-3-yl)hexanoyloxymethyl]prop-2-enyl hexadecanoate bromide
PubChem CID67936937
Molecular FormulaC29H50BrNO4S
Molecular Weight588.69 g/mol
Exact Mass587.26
IUPAC Name2-[6-(1,3-thiazol-3-ium-3-yl)hexanoyloxymethyl]prop-2-enyl hexadecanoate bromide
SMILESC=C(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCC[n+]1ccsc1.[Br-]
InChIInChI=1S/C29H50NO4S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-28(31)33-24-27(2)25-34-29(32)20-17-15-18-21-30-22-23-35-26-30;/h22-23,26H,2-21,24-25H2,1H3;1H/q+1;/p-1
InChIKeyADTDFCOKBUCSQW-UHFFFAOYSA-M
XLogP4.72
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.69
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-octadecyl-1,3-thiazol-3-ium
CID 18183990
[(2S,4R)-2-heptadecyl-1,3-dioxolan-4-yl]methyl 8-(1,3-thiazol-3-ium-3-yl)octanoate
CID 88527928
[(3R,5S)-5-(octadecoxymethyl)oxolan-3-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate
CID 54133395
2-methylprop-2-enyl octadecanoate
CID 21312845
2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate bromide
CID 67936942
3-pyridin-1-ium-1-ylpropyl dodecanoate
CID 11142817
(3-heptanoyloxy-2-oxopropyl) heptanoate
CID 134318597
(2-chlorooxy-2-oxoethyl) octadecanoate
CID 174708264
2-nonanoyloxyacetic acid
CID 19734907
2-undecanoyloxyacetic acid
CID 88767061
2-tetracosanoyloxyacetic acid
CID 88765616
2-(pentadecylcarbamoyloxymethyl)prop-2-enyl 8-bromooctanoate
CID 23039608

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-thiazol-3-ium-3-yl)hexanoyloxymethyl]prop-2-enyl hexadecanoate bromide?
The IUPAC name of 2-[6-(1,3-thiazol-3-ium-3-yl)hexanoyloxymethyl]prop-2-enyl hexadecanoate bromide (CID 67936937) is 2-[6-(1,3-thiazol-3-ium-3-yl)hexanoyloxymethyl]prop-2-enyl hexadecanoate bromide.
What is the SMILES notation for 2-[6-(1,3-thiazol-3-ium-3-yl)hexanoyloxymethyl]prop-2-enyl hexadecanoate bromide?
The canonical SMILES for 2-[6-(1,3-thiazol-3-ium-3-yl)hexanoyloxymethyl]prop-2-enyl hexadecanoate bromide is C=C(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCC[n+]1ccsc1.[Br-].
What is the InChIKey of 2-[6-(1,3-thiazol-3-ium-3-yl)hexanoyloxymethyl]prop-2-enyl hexadecanoate bromide?
The InChIKey is ADTDFCOKBUCSQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H50NO4S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-28(31)33-24-27(2)25-34-29(32)20-17-15-18-21-30-22-23-35-26-30;/h22-23,26H,2-21,24-25H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[6-(1,3-thiazol-3-ium-3-yl)hexanoyloxymethyl]prop-2-enyl hexadecanoate bromide?
2-[6-(1,3-thiazol-3-ium-3-yl)hexanoyloxymethyl]prop-2-enyl hexadecanoate bromide has a molecular weight of 588.69 g/mol, XLogP of 4.72, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-thiazol-3-ium-3-yl)hexanoyloxymethyl]prop-2-enyl hexadecanoate bromide is sourced from PubChem (CID 67936937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).